Geometry & MOs

Info

ID:	343528
PubChem CID:	127266701
Reduced:	ClN5C16H16 (1)
Stoich.:	AB5C16D16 (1)
Weight, g/mol:	313.109423
ΔH_f, kcal/mol:	96.14
Dipole, Da:	2.79
IP(EA), eV:	-8.74(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1CN(CCN1C2=NC=CN=C2C#N)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations